The adsorption capacity and heat of water in forsterite pores

Published: 29 August 2023| Version 1 | DOI: 10.17632/mmc67yn7xx.1


The adsorption heat of water in olivine indicates that the adsorption belongs to chemical adsorption, with a pore size range of 5-20Å, a temperature of 700-1500 K, and a pressure of 0-100 MPa


Steps to reproduce

Grand Canonical Monte Carlo (GCMC) simulations were carried by Sorption code in the soft of Materials Studio 2017. The fixed pressure (grand canonical ensemble) and metropolis method (Metropolis et al., 1953) were used for simulating adsorption behavior and characteristics of H2O in forsterite pores. Chemical potential of the system (μ), volume (V) and temperature (T) of adsorption system are held constant during 1.6×107 steps adsorption cycle. Every adsorption cycle is divided into equilibrium and production. The number of loaded H2O is provided by the equilibrium pressure. The COMPASS force field was used for describing the potential energy hypersurface on which the atomic nuclei move (Sun, 1998). Distribution of charge of H2O and Mg2SiO4 is completed by the force field. The Ewald method was adopted to calculate the Coulomb force interaction and the atom interaction-based was used to calculate van der Waals force with the Lennard-Jones potential cut off distance of 0.15 Å.


Temperature Effect, Water Sorption